GENERAL INFO
| Title: | /AsTaW As01Ta07W05O40-1H-iso-14637632 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/114712 |
| Program: | ADF 2019 |
| Author: | Buils, Jordi |
| Formula: | HAsO40Ta7W5 |
| Calculation type: | Geometry optimization (Solvation) |
| Method(s): | DFT ( PBEc PBEx ) | PW92 == Not Default == |
| Core Treatment : | Frozen Orbital(s) |
| Symmetry : | NOSYM |
| Temperature | 298.150000 K |
| Pressure | 1.000000 atm |
MOLECULAR INFO
| Charge: | -9 |
| Multiplicity: | 1 |
Solvation input
| Division Level for Surface Triangles (NDIV) | 3 | |
| Final Division Level for Triangles (NFDIV) | 1 | |
| Radius of the Solvent (RSOL) | 1.93000 | Å |
| Dielectric Constant (EPSL) | 78.39000 | |
| COSMO equation is solved iteratively- | conjugate-gradient | |
| Maximun of Iterations for Charges (NCIX) | 1000 | |
| Criterion for Charge convergence (CCNV) | 1.0E-08 | |
| Geometry-dependent empirical factor | 0.00000 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.77 |
| System | 0.05 |
| Elapsed | 2.80 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 1.50 |
| System | 0.06 |
| Elapsed | 2.20 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.69 |
| System | 0.09 |
| Elapsed | 3.56 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 0.99 |
| System | 0.06 |
| Elapsed | 2.75 |
JOB | SCF Converged
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Timing
| Factor | |
|---|---|
| Cpu | 2.69 |
| System | 0.08 |
| Elapsed | 3.94 |
JOB | SCF Converged
Bonding Energy (Summary)
| Type | Value | Units |
|---|---|---|
| Electrostatic Energy | -382.9255 | eV |
| Kinetic Energy | 432.5571 | eV |
| Coulomb (Steric+OrbInt) Energy | -1.2720 | eV |
| XC Energy | -442.4642 | eV |
| Solvation | -95.6497 | eV |
| Total Bonding Energy | -489.7544 | eV |
Fit Test
Fit test: (difference of exact and fit density, squared integrated, result summed
over spins)
| Sum-of-Fragments: | 0.00000000062509 |
| Orthogonalized Fragments: | 0.00043407965113 |
| SCF: | 0.00030742487009 |
MOs Energies
Orbital Energies, all Irreps
Mulliken Atomic Charges
Multipole Derived Atomic Charges
Multipole Derived Atomic Charges (a.u.)
Multipole molecular moments
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -4.20415496 | 7.85383607 | 1.62113973 | 9.05459850 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 8.86319340 | -66.38773403 | 27.16142306 | 12.31924950 | -43.21457121 | -21.18244290 |
Vibrational Frequencies and Intensities
IR spectrum
Selected frequency :
Zero Point Energy
| Zero-point | 3.850358 | eV |
Thermochemistry
| Temp | Transl | Rotat | Vibrat | Total | |
|---|---|---|---|---|---|
| 298.15 | Entropy (cal.mol-1.K-1): | 49.758 | 42.027 | 241.227 | 333.012 |
| Internal Energy (kcal.mol-1): | 0.889 | 0.889 | 127.932 | 129.709 | |
| Constant Volume Heat Capacity (cal.mol-1.K-1): | 2.981 | 2.981 | 229.749 | 235.710 | |
| G (kJ.mol-1 // kcal.mol-1) | -47124.3 // -11263 |
QTAIM
Geometry in the CP search
| Atom | x | y | z |
|---|---|---|---|
| W | 0.074181 | -2.569721 | 2.564470 |
| W | 0.148028 | 2.547473 | -2.606433 |
| W | 2.562229 | -2.570932 | 0.080024 |
| W | -2.494117 | 2.510533 | 0.127616 |
| W | 2.574180 | -0.083091 | 2.573516 |
| Ta | -0.132568 | -2.599969 | -2.627307 |
| Ta | -0.089303 | 2.599951 | 2.625788 |
| Ta | 2.592396 | 2.604240 | -0.113297 |
| Ta | -2.628941 | -2.587644 | -0.140676 |
| Ta | -2.590432 | -0.168399 | -2.629138 |
| Ta | -2.592321 | 0.094168 | 2.617143 |
| Ta | 2.612716 | 0.096865 | -2.591629 |
| O | 0.944285 | -0.942934 | 0.972095 |
| O | -1.010392 | -0.981849 | -1.013820 |
| O | 0.984944 | 0.992296 | -1.010174 |
| O | -1.016133 | 1.017591 | 0.936097 |
| O | -3.043153 | -1.180524 | 1.195871 |
| O | 3.113259 | -1.219913 | -1.133527 |
| O | -3.023782 | 1.227944 | -1.119808 |
| O | 3.087351 | 1.145642 | 1.228389 |
| O | 1.196802 | -1.188208 | -3.044227 |
| O | 1.231375 | 1.153248 | 3.115939 |
| O | -1.135635 | 1.208157 | -3.011123 |
| O | -1.144061 | -1.218538 | 3.122454 |
| O | -1.128026 | 3.004763 | -1.107273 |
| O | -1.134573 | -3.067936 | 1.222980 |
| O | 1.182400 | 3.051953 | 1.196283 |
| O | 1.218563 | -3.070681 | -1.127182 |
| O | 3.406838 | -1.519993 | 1.530687 |
| O | -3.541872 | -1.528997 | -1.561181 |
| O | 3.490483 | 1.538988 | -1.535702 |
| O | -3.453616 | 1.591855 | 1.489013 |
| O | 1.523246 | -1.515278 | 3.412040 |
| O | 1.513249 | 1.588546 | -3.507909 |
| O | -1.527013 | 1.535521 | 3.486937 |
| O | -1.555904 | -1.548031 | -3.563365 |
| O | -1.526603 | -3.499693 | -1.528101 |
| O | -1.572322 | 3.474900 | 1.489010 |
| O | 1.533472 | -3.403042 | 1.539809 |
| O | 1.483650 | 3.479792 | -1.569840 |
| O | -0.160250 | -3.804682 | 3.791281 |
| O | 0.242837 | -3.872917 | -3.845001 |
| O | -0.266139 | 3.799639 | -3.766421 |
| O | 0.217710 | 3.871262 | 3.858266 |
| O | 3.787911 | -3.806199 | -0.155424 |
| O | 3.830370 | 3.870937 | 0.206554 |
| O | -3.786094 | 3.886908 | -0.259755 |
| O | -3.856400 | -3.854124 | 0.227431 |
| O | -3.836119 | 0.286319 | -3.843214 |
| O | -3.870162 | -0.204652 | 3.845524 |
| O | 3.808855 | 0.151497 | 3.799418 |
| O | 3.855337 | -0.222416 | -3.852930 |
| As | -0.028578 | 0.015339 | -0.053246 |
| H | -4.222057 | 3.798033 | -1.130633 |
Total CPs
| Type CP | Number |
|---|---|
| 3,-3 | 54 |
| 3,-1 | 81 |
| 3,+1 | 39 |
| 3,+3 | 11 |
CP type: (3,-3) Atom
| CP # | x | y | z | rho |
|---|---|---|---|---|
| 1 | 0.074181 | -2.569721 | 2.564470 | 0.4361415E+07 |
| 2 | 0.148028 | 2.547473 | -2.606433 | 0.4361414E+07 |
| 3 | 2.562229 | -2.570932 | 0.080024 | 0.4361415E+07 |
| 4 | -2.494117 | 2.510533 | 0.127616 | 0.4361413E+07 |
| 5 | 2.574180 | -0.083091 | 2.573516 | 0.4361415E+07 |
| 6 | -0.132568 | -2.599969 | -2.627307 | 0.3882647E+07 |
| 7 | -0.089303 | 2.599951 | 2.625788 | 0.3882646E+07 |
| 8 | 2.592396 | 2.604240 | -0.113297 | 0.3882647E+07 |
| 9 | -2.628941 | -2.587644 | -0.140676 | 0.3882647E+07 |
| 10 | -2.590432 | -0.168399 | -2.629138 | 0.3882646E+07 |
| 11 | -2.592321 | 0.094168 | 2.617143 | 0.3882646E+07 |
| 12 | 2.612716 | 0.096865 | -2.591629 | 0.3882646E+07 |
| 13 | 0.944285 | -0.942934 | 0.972095 | 0.3190538E+03 |
| 14 | -1.010392 | -0.981849 | -1.013820 | 0.3190094E+03 |
| 15 | 0.984944 | 0.992296 | -1.010174 | 0.3190154E+03 |
| 16 | -1.016133 | 1.017591 | 0.936097 | 0.3189887E+03 |
| 17 | -3.043153 | -1.180524 | 1.195871 | 0.3188200E+03 |
| 18 | 3.113259 | -1.219913 | -1.133527 | 0.3188483E+03 |
| 19 | -3.023782 | 1.227944 | -1.119808 | 0.3189563E+03 |
| 20 | 3.087351 | 1.145642 | 1.228389 | 0.3188565E+03 |
| 21 | 1.196802 | -1.188208 | -3.044227 | 0.3188208E+03 |
| 22 | 1.231375 | 1.153248 | 3.115939 | 0.3188454E+03 |
| 23 | -1.135635 | 1.208157 | -3.011123 | 0.3188572E+03 |
| 24 | -1.144061 | -1.218538 | 3.122454 | 0.3188452E+03 |
| 25 | -1.128026 | 3.004763 | -1.107273 | 0.3189082E+03 |
| 26 | -1.134573 | -3.067936 | 1.222980 | 0.3188800E+03 |
| 27 | 1.182400 | 3.051953 | 1.196283 | 0.3188244E+03 |
| 28 | 1.218563 | -3.070681 | -1.127182 | 0.3188763E+03 |
| 29 | 3.406838 | -1.519993 | 1.530687 | 0.3189144E+03 |
| 30 | -3.541872 | -1.528997 | -1.561181 | 0.3188484E+03 |
| 31 | 3.490483 | 1.538988 | -1.535702 | 0.3188609E+03 |
| 32 | -3.453616 | 1.591855 | 1.489013 | 0.3189341E+03 |
| 33 | 1.523246 | -1.515278 | 3.412040 | 0.3189160E+03 |
| 34 | 1.513249 | 1.588546 | -3.507909 | 0.3189077E+03 |
| 35 | -1.527013 | 1.535521 | 3.486937 | 0.3188576E+03 |
| 36 | -1.555904 | -1.548031 | -3.563365 | 0.3188489E+03 |
| 37 | -1.526603 | -3.499693 | -1.528101 | 0.3188531E+03 |
| 38 | -1.572322 | 3.474900 | 1.489010 | 0.3189429E+03 |
| 39 | 1.533472 | -3.403042 | 1.539809 | 0.3189118E+03 |
| 40 | 1.483650 | 3.479792 | -1.569840 | 0.3188963E+03 |
| 41 | -0.160250 | -3.804682 | 3.791281 | 0.3192232E+03 |
| 42 | 0.242837 | -3.872917 | -3.845001 | 0.3190832E+03 |
| 43 | -0.266139 | 3.799639 | -3.766421 | 0.3192275E+03 |
| 44 | 0.217710 | 3.871262 | 3.858266 | 0.3190991E+03 |
| 45 | 3.787911 | -3.806199 | -0.155424 | 0.3192247E+03 |
| 46 | 3.830370 | 3.870937 | 0.206554 | 0.3190889E+03 |
| 47 | -3.786094 | 3.886908 | -0.259755 | 0.3186944E+03 |
| 48 | -3.856400 | -3.854124 | 0.227431 | 0.3190817E+03 |
| 49 | -3.836119 | 0.286319 | -3.843214 | 0.3191023E+03 |
| 50 | -3.870162 | -0.204652 | 3.845524 | 0.3190979E+03 |
| 51 | 3.808855 | 0.151497 | 3.799418 | 0.3192259E+03 |
| 52 | 3.855337 | -0.222416 | -3.852930 | 0.3190922E+03 |
| 53 | -0.028578 | 0.015339 | -0.053246 | 0.4276086E+05 |
| 54 | -4.222057 | 3.798033 | -1.130633 | 0.4632851E+00 |
CP type: (3,-1) Bonds
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 55 | -3.288159 | -3.267720 | 0.056112 | 0.2062096E+00 | 0.7750916E+00 | 0.2286824E+01 | 0.6398943E+01 | 0.4372734E-02 | 0.3358389E+00 | -0.4779049E+00 | -0.1420660E+00 |
| 56 | -1.780721 | -1.745664 | -0.563324 | 0.4048782E-01 | 0.1747743E+00 | 0.7154354E-01 | 0.1882245E+01 | 0.2289426E-01 | 0.4283605E-01 | -0.4197853E-01 | 0.8575198E-03 |
| 61 | -1.720347 | 1.731402 | 0.519938 | 0.6563146E-01 | 0.2629721E+00 | 0.1886416E+00 | 0.2798274E+01 | 0.1137977E-01 | 0.7448985E-01 | -0.8323667E-01 | -0.8746824E-02 |
| 63 | -3.100822 | -2.019551 | -0.893417 | 0.1249380E+00 | 0.5014882E+00 | 0.8365576E+00 | 0.4290521E+01 | 0.5487269E-02 | 0.1732333E+00 | -0.2210945E+00 | -0.4786122E-01 |
| 65 | -3.182875 | 3.227209 | -0.099532 | 0.1496004E+00 | 0.5670878E+00 | 0.1173318E+01 | 0.5122920E+01 | 0.1128766E+00 | 0.2155623E+00 | -0.2893527E+00 | -0.7379040E-01 |
| 67 | -3.083632 | -0.889650 | -2.053226 | 0.1311799E+00 | 0.5283387E+00 | 0.9279349E+00 | 0.4417194E+01 | 0.1726176E-01 | 0.1852971E+00 | -0.2385094E+00 | -0.5321238E-01 |
| 69 | -3.259512 | 0.074941 | -3.281161 | 0.2081052E+00 | 0.7887367E+00 | 0.2347351E+01 | 0.6384880E+01 | 0.2353194E-02 | 0.3412890E+00 | -0.4853938E+00 | -0.1441048E+00 |
| 70 | -3.278884 | -0.065655 | 3.276991 | 0.2085323E+00 | 0.7796316E+00 | 0.2332697E+01 | 0.6481558E+01 | 0.7556044E-02 | 0.3404897E+00 | -0.4860716E+00 | -0.1455818E+00 |
| 72 | -2.822423 | -0.583018 | 1.858956 | 0.1324799E+00 | 0.5645576E+00 | 0.1003252E+01 | 0.4202312E+01 | 0.1577691E-01 | 0.1929449E+00 | -0.2447504E+00 | -0.5180550E-01 |
| 73 | -2.810333 | 0.567641 | -1.834969 | 0.9233844E-01 | 0.3969300E+00 | 0.4696009E+00 | 0.3274940E+01 | 0.5214960E-02 | 0.1203184E+00 | -0.1414044E+00 | -0.2108592E-01 |
| 74 | -1.766830 | 0.542925 | 1.740588 | 0.3709525E-01 | 0.1576956E+00 | 0.5718963E-01 | 0.1802980E+01 | 0.3669222E-01 | 0.3812934E-01 | -0.3683479E-01 | 0.1294550E-02 |
| 76 | -3.038518 | 0.883621 | 2.018567 | 0.1032055E+00 | 0.4269254E+00 | 0.5708832E+00 | 0.3665214E+01 | 0.1682451E-01 | 0.1363531E+00 | -0.1659749E+00 | -0.2962175E-01 |
| 82 | -2.761580 | 1.817713 | -0.539428 | 0.1705682E+00 | 0.7260638E+00 | 0.1680697E+01 | 0.4978918E+01 | 0.3137099E-01 | 0.2716361E+00 | -0.3617563E+00 | -0.9012019E-01 |
| 83 | -2.989203 | 2.007782 | 0.855996 | 0.1597754E+00 | 0.6229952E+00 | 0.1348679E+01 | 0.5203695E+01 | 0.2506284E-01 | 0.2389107E+00 | -0.3220727E+00 | -0.8316195E-01 |
| 85 | -2.839628 | -1.838495 | 0.568027 | 0.1249521E+00 | 0.5306593E+00 | 0.8851298E+00 | 0.4055427E+01 | 0.2290404E-01 | 0.1781120E+00 | -0.2235591E+00 | -0.4544715E-01 |
| 89 | -1.989959 | 3.008461 | 0.855189 | 0.1575896E+00 | 0.6342507E+00 | 0.1340222E+01 | 0.4995336E+01 | 0.1734701E-01 | 0.2377208E+00 | -0.3168789E+00 | -0.7915809E-01 |
| 90 | -0.871116 | 3.055404 | 2.023968 | 0.1031389E+00 | 0.4270735E+00 | 0.5701774E+00 | 0.3660001E+01 | 0.1349077E-01 | 0.1363077E+00 | -0.1658469E+00 | -0.2953928E-01 |
| 92 | -2.032773 | -0.900828 | -3.113841 | 0.1354751E+00 | 0.5430988E+00 | 0.9923811E+00 | 0.4534195E+01 | 0.1862185E-01 | 0.1931213E+00 | -0.2504679E+00 | -0.5734659E-01 |
| 93 | -0.028996 | 2.965361 | 0.087965 | 0.5684745E-02 | 0.2224451E-01 | 0.6823802E-03 | 0.5609300E+00 | 0.3337102E+01 | 0.4227319E-02 | -0.2893510E-02 | 0.1333809E-02 |
| 94 | -1.819627 | 0.559838 | -2.820109 | 0.1076281E+00 | 0.4664691E+00 | 0.6570365E+00 | 0.3597492E+01 | 0.1803544E-01 | 0.1476665E+00 | -0.1787156E+00 | -0.3104919E-01 |
| 97 | -2.019634 | 0.857994 | 3.066825 | 0.1253588E+00 | 0.5122202E+00 | 0.8515789E+00 | 0.4224233E+01 | 0.4349601E-02 | 0.1755258E+00 | -0.2229965E+00 | -0.4747072E-01 |
| 100 | -2.036096 | -3.059806 | -0.875111 | 0.1252711E+00 | 0.5075542E+00 | 0.8445463E+00 | 0.4258096E+01 | 0.7255732E-02 | 0.1746430E+00 | -0.2223974E+00 | -0.4775441E-01 |
| 101 | -1.839365 | -2.831024 | 0.578679 | 0.9685537E-01 | 0.4192518E+00 | 0.5231217E+00 | 0.3357462E+01 | 0.2314027E-01 | 0.1285262E+00 | -0.1522395E+00 | -0.2371326E-01 |
| 104 | -1.261871 | -2.207818 | -1.249248 | 0.2553247E-01 | 0.9836057E-01 | 0.1516018E-01 | 0.1551007E+01 | 0.1608171E+02 | 0.2275001E-01 | -0.2090987E-01 | 0.1840135E-02 |
| 105 | 0.849533 | -2.994389 | 2.010894 | 0.1343152E+00 | 0.5303635E+00 | 0.9409082E+00 | 0.4577007E+01 | 0.3602101E-01 | 0.1895388E+00 | -0.2464867E+00 | -0.5694793E-01 |
| 106 | -0.886381 | -2.035502 | -3.111028 | 0.1218696E+00 | 0.4911654E+00 | 0.7952440E+00 | 0.4202857E+01 | 0.2911904E-02 | 0.1678733E+00 | -0.2129553E+00 | -0.4508197E-01 |
| 108 | -1.760488 | -0.560225 | -1.781109 | 0.4484756E-01 | 0.1936190E+00 | 0.9093465E-01 | 0.2014790E+01 | 0.1847657E-01 | 0.4852408E-01 | -0.4864340E-01 | -0.1193185E-03 |
| 110 | -1.760305 | 2.755208 | -0.532726 | 0.1533816E+00 | 0.6441681E+00 | 0.1318992E+01 | 0.4701497E+01 | 0.2183223E-01 | 0.2335511E+00 | -0.3060602E+00 | -0.7250910E-01 |
| 114 | -0.558320 | -1.751644 | -1.782837 | 0.4000079E-01 | 0.1719033E+00 | 0.6911919E-01 | 0.1875469E+01 | 0.2645293E-01 | 0.4208386E-01 | -0.4119189E-01 | 0.8919700E-03 |
| 116 | -0.505781 | 0.499688 | 0.418185 | 0.1770846E+00 | 0.4631197E+00 | 0.1171818E+01 | 0.8309113E+01 | 0.1342089E-01 | 0.2375247E+00 | -0.3592695E+00 | -0.1217448E+00 |
| 120 | -0.537483 | 1.829513 | -2.807538 | 0.1567712E+00 | 0.6512073E+00 | 0.1377967E+01 | 0.4823225E+01 | 0.1183409E-01 | 0.2394062E+00 | -0.3160106E+00 | -0.7660436E-01 |
| 121 | -0.540531 | 1.771467 | 1.745453 | 0.3614325E-01 | 0.1531508E+00 | 0.5358593E-01 | 0.1777757E+01 | 0.4379776E-01 | 0.3686951E-01 | -0.3545132E-01 | 0.1418196E-02 |
| 122 | -0.572596 | -2.821908 | 1.843219 | 0.1675674E+00 | 0.6894860E+00 | 0.1576381E+01 | 0.5090224E+01 | 0.1423385E-01 | 0.2611492E+00 | -0.3499270E+00 | -0.8877775E-01 |
| 123 | -0.870873 | -3.065492 | -2.036137 | 0.1261408E+00 | 0.5112003E+00 | 0.8571530E+00 | 0.4276757E+01 | 0.7743442E-02 | 0.1762950E+00 | -0.2247900E+00 | -0.4849495E-01 |
| 124 | 0.842891 | -2.000172 | 2.996370 | 0.1298375E+00 | 0.5117801E+00 | 0.8702121E+00 | 0.4482599E+01 | 0.3163149E-01 | 0.1808844E+00 | -0.2338238E+00 | -0.5293937E-01 |
| 125 | -0.575907 | -1.844815 | 2.848400 | 0.1551632E+00 | 0.6393620E+00 | 0.1339823E+01 | 0.4828894E+01 | 0.9888662E-02 | 0.2352025E+00 | -0.3105645E+00 | -0.7536198E-01 |
| 126 | -0.851691 | 2.027581 | 3.070976 | 0.1275432E+00 | 0.5209349E+00 | 0.8833360E+00 | 0.4274890E+01 | 0.6181646E-02 | 0.1796116E+00 | -0.2289895E+00 | -0.4937791E-01 |
| 127 | -0.526830 | 2.773897 | -1.811600 | 0.1153953E+00 | 0.4690070E+00 | 0.6964904E+00 | 0.4018657E+01 | 0.1560391E-01 | 0.1567003E+00 | -0.1961488E+00 | -0.3944852E-01 |
| 130 | -0.502593 | -0.464389 | -0.517127 | 0.1861411E+00 | 0.5060526E+00 | 0.1347244E+01 | 0.8263324E+01 | 0.2084400E-02 | 0.2585786E+00 | -0.3906441E+00 | -0.1320655E+00 |
| 134 | 1.759972 | 0.530317 | -1.762197 | 0.4085612E-01 | 0.1753276E+00 | 0.7265598E-01 | 0.1904838E+01 | 0.3388522E-01 | 0.4313671E-01 | -0.4244152E-01 | 0.6951873E-03 |
| 135 | 1.750517 | 1.758717 | -0.546982 | 0.4005790E-01 | 0.1722847E+00 | 0.6947944E-01 | 0.1875772E+01 | 0.2494371E-01 | 0.4217941E-01 | -0.4128763E-01 | 0.8917775E-03 |
| 136 | 0.068198 | -3.283576 | -3.281310 | 0.2065277E+00 | 0.7756522E+00 | 0.2292780E+01 | 0.6410767E+01 | 0.4658667E-02 | 0.3364639E+00 | -0.4790148E+00 | -0.1425509E+00 |
| 137 | -0.051544 | -3.236416 | 3.226676 | 0.2318977E+00 | 0.8479558E+00 | 0.2879939E+01 | 0.7113238E+01 | 0.1927590E-02 | 0.3926472E+00 | -0.5733055E+00 | -0.1806583E+00 |
| 138 | 0.580602 | -2.838180 | -1.834552 | 0.9833794E-01 | 0.4257760E+00 | 0.5412922E+00 | 0.3390787E+01 | 0.2220847E-01 | 0.1311175E+00 | -0.1557910E+00 | -0.2467348E-01 |
| 139 | 0.572118 | -1.848076 | -2.839474 | 0.1253530E+00 | 0.5317461E+00 | 0.8893477E+00 | 0.4068804E+01 | 0.2343989E-01 | 0.1787731E+00 | -0.2246097E+00 | -0.4583659E-01 |
| 140 | 0.554010 | 1.734949 | -1.771197 | 0.4825628E-01 | 0.1955971E+00 | 0.9396221E-01 | 0.2253411E+01 | 0.1823747E-01 | 0.5096455E-01 | -0.5302982E-01 | -0.2065270E-02 |
| 142 | 0.610126 | 1.832168 | 2.873449 | 0.1130288E+00 | 0.4844638E+00 | 0.7241769E+00 | 0.3758378E+01 | 0.1891595E-01 | 0.1566105E+00 | -0.1921052E+00 | -0.3549461E-01 |
| 143 | 0.858133 | 3.028412 | -2.041895 | 0.1481677E+00 | 0.5820530E+00 | 0.1153981E+01 | 0.4911792E+01 | 0.3507990E-01 | 0.2161306E+00 | -0.2867480E+00 | -0.7061738E-01 |
| 145 | 0.498749 | -1.722375 | 1.734192 | 0.4221414E-01 | 0.1676047E+00 | 0.6679164E-01 | 0.2104215E+01 | 0.1324983E-01 | 0.4262896E-01 | -0.4335675E-01 | -0.7277913E-03 |
| 146 | 0.585713 | 2.830932 | 1.863232 | 0.1310735E+00 | 0.5579774E+00 | 0.9807929E+00 | 0.4176907E+01 | 0.1842558E-01 | 0.1901054E+00 | -0.2407164E+00 | -0.5061103E-01 |
| 147 | 1.999260 | 3.054609 | -0.882497 | 0.1135160E+00 | 0.4614715E+00 | 0.6915575E+00 | 0.3974018E+01 | 0.1017827E-01 | 0.1533243E+00 | -0.1912806E+00 | -0.3795637E-01 |
| 148 | 0.458010 | 0.486844 | -0.515627 | 0.1843382E+00 | 0.4962193E+00 | 0.1310350E+01 | 0.8291477E+01 | 0.3544076E-02 | 0.2541362E+00 | -0.3842175E+00 | -0.1300813E+00 |
| 149 | 0.877607 | 2.026105 | -3.072876 | 0.1616216E+00 | 0.6220866E+00 | 0.1377066E+01 | 0.5312038E+01 | 0.3978008E-01 | 0.2413706E+00 | -0.3272195E+00 | -0.8584894E-01 |
| 152 | 1.720464 | -1.723782 | 0.516313 | 0.4002418E-01 | 0.1569917E+00 | 0.5771512E-01 | 0.2055609E+01 | 0.1073292E-01 | 0.3961168E-01 | -0.3997544E-01 | -0.3637564E-03 |
| 156 | 1.725171 | -0.502348 | 1.738524 | 0.4170108E-01 | 0.1657419E+00 | 0.6485574E-01 | 0.2084937E+01 | 0.1309758E-01 | 0.4202204E-01 | -0.4260861E-01 | -0.5865689E-03 |
| 157 | 1.857428 | -0.585578 | -2.822715 | 0.1313743E+00 | 0.5601369E+00 | 0.9859503E+00 | 0.4176731E+01 | 0.1512988E-01 | 0.1908370E+00 | -0.2416398E+00 | -0.5080282E-01 |
| 160 | 2.006421 | -2.994799 | 0.855477 | 0.1336613E+00 | 0.5279157E+00 | 0.9306219E+00 | 0.4560977E+01 | 0.3505965E-01 | 0.1883114E+00 | -0.2446439E+00 | -0.5633251E-01 |
| 161 | 2.842953 | 1.831413 | 0.595996 | 0.1064258E+00 | 0.4580804E+00 | 0.6381405E+00 | 0.3595420E+01 | 0.2093583E-01 | 0.1449714E+00 | -0.1754227E+00 | -0.3045128E-01 |
| 162 | 2.025770 | 0.882844 | -3.062013 | 0.1024595E+00 | 0.4222919E+00 | 0.5595958E+00 | 0.3660895E+01 | 0.8904126E-02 | 0.1347972E+00 | -0.1640215E+00 | -0.2922427E-01 |
| 164 | 2.207818 | 1.204453 | -1.292496 | 0.2570135E-01 | 0.9872432E-01 | 0.1523462E-01 | 0.1562364E+01 | 0.2418926E+02 | 0.2288086E-01 | -0.2108064E-01 | 0.1800219E-02 |
| 165 | 2.842404 | -1.845789 | -0.567877 | 0.1571947E+00 | 0.6481043E+00 | 0.1377704E+01 | 0.4868160E+01 | 0.1062485E-01 | 0.2394789E+00 | -0.3169316E+00 | -0.7745278E-01 |
| 166 | 2.865765 | -0.600334 | -1.818559 | 0.1106483E+00 | 0.4741196E+00 | 0.6919310E+00 | 0.3706520E+01 | 0.1738315E-01 | 0.1522422E+00 | -0.1859545E+00 | -0.3371228E-01 |
| 167 | 2.998931 | -0.846609 | 2.009677 | 0.1368309E+00 | 0.5400078E+00 | 0.9790150E+00 | 0.4636461E+01 | 0.3665463E-01 | 0.1943232E+00 | -0.2536444E+00 | -0.5932122E-01 |
| 168 | 3.066555 | 0.861119 | -2.023733 | 0.1258544E+00 | 0.5127324E+00 | 0.8564732E+00 | 0.4247857E+01 | 0.7661740E-02 | 0.1762060E+00 | -0.2242289E+00 | -0.4802288E-01 |
| 169 | 3.057532 | 2.031130 | -0.866508 | 0.1258787E+00 | 0.5122376E+00 | 0.8571092E+00 | 0.4253330E+01 | 0.7511459E-02 | 0.1761527E+00 | -0.2242461E+00 | -0.4809335E-01 |
| 170 | 2.992583 | -2.003169 | 0.849749 | 0.1303239E+00 | 0.5150144E+00 | 0.8799462E+00 | 0.4482298E+01 | 0.3100734E-01 | 0.1820211E+00 | -0.2352886E+00 | -0.5326747E-01 |
| 171 | 3.257248 | 3.284632 | 0.057585 | 0.2072239E+00 | 0.7781681E+00 | 0.2309127E+01 | 0.6425984E+01 | 0.6417516E-02 | 0.3380487E+00 | -0.4815553E+00 | -0.1435066E+00 |
| 172 | -1.823768 | -0.601330 | 2.872665 | 0.1131257E+00 | 0.4846097E+00 | 0.7251080E+00 | 0.3762614E+01 | 0.1920553E-01 | 0.1567432E+00 | -0.1923341E+00 | -0.3559083E-01 |
| 173 | -1.271516 | 1.231415 | 2.182006 | 0.2420181E-01 | 0.9157671E-01 | 0.1320989E-01 | 0.1523729E+01 | 0.1757946E+02 | 0.2107687E-01 | -0.1925957E-01 | 0.1817304E-02 |
| 174 | 0.074989 | 3.283024 | 3.287896 | 0.2087840E+00 | 0.7797776E+00 | 0.2337087E+01 | 0.6493385E+01 | 0.7416743E-02 | 0.3409378E+00 | -0.4869311E+00 | -0.1459934E+00 |
| 175 | -0.074704 | 3.223318 | -3.232203 | 0.2317663E+00 | 0.8569756E+00 | 0.2901302E+01 | 0.7031723E+01 | 0.5751216E-02 | 0.3939133E+00 | -0.5735826E+00 | -0.1796693E+00 |
| 176 | 0.439474 | -0.446012 | 0.441281 | 0.1825957E+00 | 0.4801999E+00 | 0.1259242E+01 | 0.8433519E+01 | 0.3218873E-02 | 0.2487740E+00 | -0.3774979E+00 | -0.1287240E+00 |
| 177 | 1.840792 | 2.832858 | 0.581495 | 0.1276970E+00 | 0.5446483E+00 | 0.9309115E+00 | 0.4096988E+01 | 0.1933156E-01 | 0.1837504E+00 | -0.2313388E+00 | -0.4758838E-01 |
| 178 | 1.853898 | 0.576785 | 2.848759 | 0.1546228E+00 | 0.6382448E+00 | 0.1331007E+01 | 0.4809299E+01 | 0.1000804E-01 | 0.2342704E+00 | -0.3089796E+00 | -0.7470920E-01 |
| 179 | 1.840009 | -2.824025 | -0.565965 | 0.1670620E+00 | 0.6882324E+00 | 0.1568529E+01 | 0.5073887E+01 | 0.1347810E-01 | 0.2602059E+00 | -0.3483538E+00 | -0.8814786E-01 |
| 180 | 2.005769 | -0.843743 | 3.001264 | 0.1358428E+00 | 0.5350565E+00 | 0.9607336E+00 | 0.4623184E+01 | 0.3606572E-01 | 0.1922454E+00 | -0.2507268E+00 | -0.5848132E-01 |
| 181 | 3.240745 | 0.042744 | 3.235310 | 0.2323971E+00 | 0.8488044E+00 | 0.2891304E+01 | 0.7131651E+01 | 0.1402872E-02 | 0.3936914E+00 | -0.5751817E+00 | -0.1814903E+00 |
| 182 | 2.833792 | 0.573201 | 1.851266 | 0.1593190E+00 | 0.6566519E+00 | 0.1416271E+01 | 0.4913495E+01 | 0.1125984E-01 | 0.2438776E+00 | -0.3235923E+00 | -0.7971465E-01 |
| 183 | 3.223933 | -3.237918 | -0.046346 | 0.2322102E+00 | 0.8461224E+00 | 0.2880566E+01 | 0.7144667E+01 | 0.1584503E-02 | 0.3929063E+00 | -0.5742821E+00 | -0.1813758E+00 |
| 184 | 3.280084 | -0.073757 | -3.269152 | 0.2075914E+00 | 0.7803489E+00 | 0.2319279E+01 | 0.6426976E+01 | 0.7630533E-02 | 0.3390283E+00 | -0.4829694E+00 | -0.1439411E+00 |
| 185 | -4.121578 | 3.815238 | -0.934056 | 0.3358759E+00 | -0.1745303E+01 | 0.6336903E+01 | -0.6407770E+01 | 0.2419240E-02 | 0.1750954E+00 | -0.7865166E+00 | -0.6114213E+00 |
CP type: (3,+1) Cycle
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 57 | -1.698745 | -0.534072 | 0.526081 | 0.8208986E-02 | 0.3064532E-01 | 0.7726637E-03 | 0.7511583E+00 | -0.1482293E+01 | 0.6066699E-02 | -0.4472068E-02 | 0.1594632E-02 |
| 58 | 1.450501 | 1.051739 | -2.231060 | 0.2479078E-01 | 0.9432424E-01 | 0.1042764E-01 | 0.1539832E+01 | -0.2287846E+01 | 0.2177252E-01 | -0.1996398E-01 | 0.1808540E-02 |
| 60 | -0.133732 | 2.958989 | 0.194943 | 0.5673680E-02 | 0.2266205E-01 | 0.6041023E-03 | 0.5488100E+00 | -0.3812259E+01 | 0.4295223E-02 | -0.2924934E-02 | 0.1370289E-02 |
| 62 | 0.535308 | 1.698795 | 0.524156 | 0.7994803E-02 | 0.2995794E-01 | 0.7284766E-03 | 0.7352710E+00 | -0.1465986E+01 | 0.5910791E-02 | -0.4332096E-02 | 0.1578695E-02 |
| 64 | -2.971532 | -0.159961 | -0.172304 | 0.4903807E-02 | 0.1908917E-01 | 0.3860812E-03 | 0.5109540E+00 | -0.2212675E+01 | 0.3587932E-02 | -0.2403571E-02 | 0.1184360E-02 |
| 66 | -0.615514 | -0.493887 | 1.704696 | 0.7154793E-02 | 0.2699966E-01 | 0.5620233E-03 | 0.6780317E+00 | -0.1406746E+01 | 0.5262720E-02 | -0.3775524E-02 | 0.1487196E-02 |
| 68 | -0.588896 | -1.691889 | 0.513455 | 0.7729263E-02 | 0.2946393E-01 | 0.6971589E-03 | 0.7066743E+00 | -0.1452660E+01 | 0.5778213E-02 | -0.4190444E-02 | 0.1587769E-02 |
| 71 | -0.982776 | 2.205831 | 1.495133 | 0.2483307E-01 | 0.9761888E-01 | 0.9558764E-02 | 0.1492096E+01 | -0.1791318E+01 | 0.2233884E-01 | -0.2027296E-01 | 0.2065878E-02 |
| 77 | -1.750965 | 1.766772 | -1.751532 | 0.1209815E-01 | 0.5930306E-01 | 0.2363588E-02 | 0.7408569E+00 | -0.1268816E+01 | 0.1171447E-01 | -0.8603179E-02 | 0.3111293E-02 |
| 78 | -1.354344 | 1.147772 | 2.179670 | 0.2419016E-01 | 0.9023984E-01 | 0.1222133E-01 | 0.1545062E+01 | -0.1258608E+02 | 0.2084940E-01 | -0.1913884E-01 | 0.1710563E-02 |
| 80 | -2.198277 | 0.988949 | 1.494337 | 0.2543353E-01 | 0.1003196E+00 | 0.1015637E-01 | 0.1510909E+01 | -0.1803239E+01 | 0.2303552E-01 | -0.2099113E-01 | 0.2044392E-02 |
| 81 | 0.494148 | 0.615796 | 1.705817 | 0.7060775E-02 | 0.2671435E-01 | 0.5494059E-03 | 0.6703307E+00 | -0.1405532E+01 | 0.5198535E-02 | -0.3718483E-02 | 0.1480052E-02 |
| 86 | -1.766669 | -1.789622 | 1.814198 | 0.1149115E-01 | 0.5413372E-01 | 0.1962164E-02 | 0.7448767E+00 | -0.1264087E+01 | 0.1070241E-01 | -0.7871388E-02 | 0.2831021E-02 |
| 87 | -2.238785 | -1.372398 | -1.136584 | 0.2498347E-01 | 0.9298426E-01 | 0.1196932E-01 | 0.1582310E+01 | -0.4344328E+01 | 0.2162779E-01 | -0.2000951E-01 | 0.1618275E-02 |
| 95 | -1.691105 | 0.522675 | -0.615059 | 0.8860276E-02 | 0.3474321E-01 | 0.9895256E-03 | 0.7524690E+00 | -0.1476269E+01 | 0.6879834E-02 | -0.5073866E-02 | 0.1805968E-02 |
| 96 | -1.365007 | -2.204442 | -1.147171 | 0.2550997E-01 | 0.9674353E-01 | 0.1384810E-01 | 0.1574615E+01 | -0.1003139E+02 | 0.2247117E-01 | -0.2075645E-01 | 0.1714718E-02 |
| 98 | -1.134531 | -1.377310 | -2.250569 | 0.2437221E-01 | 0.8957142E-01 | 0.1102438E-01 | 0.1576166E+01 | -0.4088444E+01 | 0.2081105E-01 | -0.1922924E-01 | 0.1581810E-02 |
| 99 | -0.157427 | -0.164857 | -2.947568 | 0.5032434E-02 | 0.1930948E-01 | 0.4113276E-03 | 0.5273991E+00 | -0.2625749E+01 | 0.3642572E-02 | -0.2457774E-02 | 0.1184798E-02 |
| 102 | 0.233393 | 2.979727 | -0.182908 | 0.5551211E-02 | 0.2226117E-01 | 0.5136666E-03 | 0.5387387E+00 | -0.2047678E+01 | 0.4209901E-02 | -0.2854510E-02 | 0.1355391E-02 |
| 107 | -1.134362 | -2.204178 | -1.377179 | 0.2549219E-01 | 0.9642918E-01 | 0.1363107E-01 | 0.1577914E+01 | -0.8225083E+01 | 0.2241140E-01 | -0.2071551E-01 | 0.1695894E-02 |
| 109 | 2.202005 | 1.378741 | -1.118649 | 0.2561640E-01 | 0.9662223E-01 | 0.1349768E-01 | 0.1587570E+01 | -0.6413046E+01 | 0.2249514E-01 | -0.2083473E-01 | 0.1660414E-02 |
| 111 | -0.567134 | 0.545010 | -1.680504 | 0.9086368E-02 | 0.3456349E-01 | 0.1018690E-02 | 0.7888228E+00 | -0.1528325E+01 | 0.6896600E-02 | -0.5152329E-02 | 0.1744271E-02 |
| 112 | -0.103397 | 0.114179 | 3.055548 | 0.4770832E-02 | 0.1849779E-01 | 0.3988425E-03 | 0.5036748E+00 | -0.3150086E+01 | 0.3471169E-02 | -0.2317889E-02 | 0.1153280E-02 |
| 113 | 1.702737 | 0.580424 | 0.518254 | 0.7526039E-02 | 0.2865693E-01 | 0.6433664E-03 | 0.6950153E+00 | -0.1425165E+01 | 0.5606029E-02 | -0.4047827E-02 | 0.1558202E-02 |
| 115 | -0.164343 | -3.018614 | -0.158879 | 0.4880779E-02 | 0.1906165E-01 | 0.3833328E-03 | 0.5076931E+00 | -0.2130748E+01 | 0.3580170E-02 | -0.2394927E-02 | 0.1185243E-02 |
| 118 | -0.502868 | 1.664870 | -0.579274 | 0.9555732E-02 | 0.3798796E-01 | 0.1167898E-02 | 0.7805616E+00 | -0.1461501E+01 | 0.7566824E-02 | -0.5636658E-02 | 0.1930166E-02 |
| 119 | -1.116281 | 1.384891 | 2.177215 | 0.2414117E-01 | 0.8951714E-01 | 0.1171039E-01 | 0.1552283E+01 | -0.7157539E+01 | 0.2070935E-01 | -0.1903942E-01 | 0.1669933E-02 |
| 128 | 0.523746 | -1.688729 | -0.583966 | 0.7798484E-02 | 0.2942903E-01 | 0.7073104E-03 | 0.7181044E+00 | -0.1471840E+01 | 0.5785384E-02 | -0.4213512E-02 | 0.1571873E-02 |
| 129 | 0.538825 | -0.556040 | -1.696094 | 0.8421590E-02 | 0.3128320E-01 | 0.8200830E-03 | 0.7678779E+00 | -0.1505369E+01 | 0.6214770E-02 | -0.4608740E-02 | 0.1606030E-02 |
| 131 | 1.706915 | -0.539456 | -0.575949 | 0.7558978E-02 | 0.2841639E-01 | 0.6384983E-03 | 0.7060185E+00 | -0.1434350E+01 | 0.5572003E-02 | -0.4039908E-02 | 0.1532095E-02 |
| 133 | 1.263187 | -2.150574 | 1.180156 | 0.2634553E-01 | 0.1065907E+00 | 0.1663159E-01 | 0.1508015E+01 | -0.8736319E+01 | 0.2446263E-01 | -0.2227758E-01 | 0.2185045E-02 |
| 141 | 1.801462 | 1.775063 | 1.813696 | 0.1149366E-01 | 0.5411238E-01 | 0.1952936E-02 | 0.7454418E+00 | -0.1257173E+01 | 0.1069946E-01 | -0.7870834E-02 | 0.2828630E-02 |
| 144 | 1.810249 | -1.792636 | -1.762689 | 0.1147244E-01 | 0.5406547E-01 | 0.1956206E-02 | 0.7437941E+00 | -0.1263612E+01 | 0.1068648E-01 | -0.7856587E-02 | 0.2829890E-02 |
| 150 | 3.036586 | 0.142302 | -0.132247 | 0.4837551E-02 | 0.1879503E-01 | 0.3932891E-03 | 0.5073170E+00 | -0.2556262E+01 | 0.3529799E-02 | -0.2360839E-02 | 0.1168959E-02 |
| 151 | 1.438037 | 2.203967 | -1.053636 | 0.2561112E-01 | 0.9862481E-01 | 0.1169898E-01 | 0.1554801E+01 | -0.2432798E+01 | 0.2282672E-01 | -0.2099723E-01 | 0.1829488E-02 |
| 153 | 1.193579 | -1.227179 | 2.168299 | 0.2702844E-01 | 0.1114500E+00 | 0.1840397E-01 | 0.1505109E+01 | -0.1239837E+02 | 0.2556435E-01 | -0.2326620E-01 | 0.2298151E-02 |
| 154 | 2.151458 | -1.271995 | 1.164268 | 0.2633126E-01 | 0.1065182E+00 | 0.1655646E-01 | 0.1507678E+01 | -0.8285112E+01 | 0.2444451E-01 | -0.2225946E-01 | 0.2185052E-02 |
| 159 | 2.045366 | -2.039388 | 2.051903 | 0.1248534E-01 | 0.6029128E-01 | 0.2136036E-02 | 0.7679964E+00 | -0.1147073E+01 | 0.1197786E-01 | -0.8882898E-02 | 0.3094961E-02 |
| 163 | 2.206741 | 1.152761 | -1.343452 | 0.2569820E-01 | 0.9777781E-01 | 0.1448558E-01 | 0.1577166E+01 | -0.1993631E+02 | 0.2272179E-01 | -0.2099914E-01 | 0.1722659E-02 |
CP type: (3,+3) Cage
| CP # | x | y | z | rho | Laplacian | Diamond | Metallicity | Ellipticity | Gb | Vb | Hb |
|---|---|---|---|---|---|---|---|---|---|---|---|
| 59 | 0.065481 | 2.323354 | 0.001403 | 0.4700717E-02 | 0.1922456E-01 | 0.1667198E-03 | 0.4728212E+00 | -0.3469251E+00 | 0.3582834E-02 | -0.2359528E-02 | 0.1223306E-02 |
| 75 | -2.388388 | -0.034113 | -0.038376 | 0.4370543E-02 | 0.1766815E-01 | 0.1508383E-03 | 0.4556671E+00 | -0.3654452E+00 | 0.3280142E-02 | -0.2143246E-02 | 0.1136896E-02 |
| 79 | -1.143665 | 1.103610 | -1.160618 | 0.5431174E-02 | 0.2122721E-01 | 0.1639038E-03 | 0.5447657E+00 | -0.2945469E+00 | 0.4019696E-02 | -0.2732589E-02 | 0.1287107E-02 |
| 84 | -0.041568 | -2.347722 | -0.036661 | 0.4106151E-02 | 0.1647627E-01 | 0.1214030E-03 | 0.4403645E+00 | -0.3884276E+00 | 0.3048361E-02 | -0.1977653E-02 | 0.1070708E-02 |
| 88 | 1.148270 | -1.130337 | -1.113653 | 0.4807587E-02 | 0.1776629E-01 | 0.1171051E-03 | 0.5311636E+00 | -0.2932312E+00 | 0.3354249E-02 | -0.2266925E-02 | 0.1087324E-02 |
| 91 | -1.112092 | -1.105900 | 1.146899 | 0.4664828E-02 | 0.1729575E-01 | 0.1121937E-03 | 0.5188795E+00 | -0.3376303E+00 | 0.3256559E-02 | -0.2189180E-02 | 0.1067379E-02 |
| 103 | -0.060045 | 0.069335 | 2.352054 | 0.3855412E-02 | 0.1525039E-01 | 0.9762544E-04 | 0.4283349E+00 | -0.2284638E+00 | 0.2813910E-02 | -0.1815222E-02 | 0.9986879E-03 |
| 117 | -0.003233 | -0.022944 | -2.376636 | 0.4485101E-02 | 0.1780033E-01 | 0.1547284E-03 | 0.4722139E+00 | -0.2988892E+00 | 0.3316954E-02 | -0.2183825E-02 | 0.1133129E-02 |
| 132 | 1.108467 | 1.109367 | 1.141092 | 0.4558279E-02 | 0.1689854E-01 | 0.1070133E-03 | 0.5110132E+00 | -0.3126080E+00 | 0.3176231E-02 | -0.2127827E-02 | 0.1048404E-02 |
| 155 | 2.360690 | 0.024851 | -0.021639 | 0.4018379E-02 | 0.1603300E-01 | 0.1127459E-03 | 0.4365326E+00 | -0.3009747E+00 | 0.2963788E-02 | -0.1919327E-02 | 0.1044461E-02 |
| 158 | 1.887921 | -1.883822 | 1.893447 | 0.1222919E-01 | 0.5816669E-01 | 0.1355940E-02 | 0.7690149E+00 | -0.7199612E+00 | 0.1155824E-01 | -0.8574812E-02 | 0.2983430E-02 |
Bond paths
| #BP | #CP | Atom | Atom | Distance | BP Length | BP Steps |
|---|---|---|---|---|---|---|
| 1 | 145 | 1 | 13 | 2.437042 | 2.438653 | 28 |
| 2 | 125 | 1 | 24 | 1.902934 | 1.903261 | 25 |
| 3 | 122 | 1 | 26 | 1.873206 | 1.873515 | 24 |
| 4 | 124 | 1 | 33 | 1.982426 | 1.982982 | 26 |
| 5 | 105 | 1 | 39 | 1.968218 | 1.968770 | 26 |
| 6 | 137 | 1 | 41 | 1.756461 | 1.756472 | 23 |
| 7 | 114 | 2 | 14 | 2.447903 | 2.449760 | 31 |
| 8 | 139 | 2 | 21 | 1.983461 | 1.983638 | 24 |
| 9 | 138 | 2 | 28 | 2.073041 | 2.073227 | 26 |
| 10 | 106 | 2 | 36 | 2.002165 | 2.002460 | 26 |
| 11 | 123 | 2 | 37 | 1.990249 | 1.990554 | 23 |
| 12 | 136 | 2 | 42 | 1.801139 | 1.801148 | 25 |
| 13 | 140 | 3 | 15 | 2.380556 | 2.382286 | 27 |
| 14 | 120 | 3 | 23 | 1.898772 | 1.899130 | 27 |
| 15 | 127 | 3 | 25 | 2.021116 | 2.021436 | 26 |
| 16 | 149 | 3 | 34 | 1.896320 | 1.896728 | 25 |
| 17 | 143 | 3 | 40 | 1.930707 | 1.931269 | 25 |
| 18 | 175 | 3 | 43 | 1.756425 | 1.756435 | 23 |
| 19 | 121 | 4 | 16 | 2.493579 | 2.495352 | 30 |
| 20 | 142 | 4 | 22 | 2.019255 | 2.019527 | 24 |
| 21 | 146 | 4 | 27 | 1.965965 | 1.966158 | 27 |
| 22 | 126 | 4 | 35 | 1.985346 | 1.985642 | 25 |
| 23 | 90 | 4 | 38 | 2.063285 | 2.063450 | 27 |
| 24 | 174 | 4 | 44 | 1.797077 | 1.797077 | 23 |
| 25 | 152 | 5 | 13 | 2.462501 | 2.464015 | 29 |
| 26 | 165 | 5 | 18 | 1.897786 | 1.898113 | 26 |
| 27 | 179 | 5 | 28 | 1.874175 | 1.874482 | 24 |
| 28 | 170 | 5 | 29 | 1.980471 | 1.981029 | 27 |
| 29 | 160 | 5 | 39 | 1.970209 | 1.970766 | 25 |
| 30 | 183 | 5 | 45 | 1.756023 | 1.756036 | 24 |
| 31 | 135 | 6 | 15 | 2.446764 | 2.448815 | 27 |
| 32 | 161 | 6 | 20 | 2.042696 | 2.042887 | 25 |
| 33 | 177 | 6 | 27 | 1.975737 | 1.975920 | 25 |
| 34 | 169 | 6 | 31 | 1.991120 | 1.991407 | 25 |
| 35 | 147 | 6 | 40 | 2.029144 | 2.029409 | 25 |
| 36 | 171 | 6 | 46 | 1.799834 | 1.799839 | 26 |
| 37 | 61 | 7 | 16 | 2.250990 | 2.252480 | 27 |
| 38 | 82 | 7 | 19 | 1.865917 | 1.866392 | 23 |
| 39 | 110 | 7 | 25 | 1.906677 | 1.907301 | 26 |
| 40 | 83 | 7 | 32 | 1.902106 | 1.902732 | 25 |
| 41 | 89 | 7 | 38 | 1.906070 | 1.906699 | 25 |
| 42 | 65 | 7 | 47 | 1.927088 | 1.928058 | 25 |
| 43 | 56 | 8 | 14 | 2.441446 | 2.443431 | 28 |
| 44 | 85 | 8 | 17 | 1.984418 | 1.984594 | 26 |
| 45 | 101 | 8 | 26 | 2.079272 | 2.079462 | 27 |
| 46 | 63 | 8 | 30 | 1.992990 | 1.993273 | 27 |
| 47 | 100 | 8 | 37 | 1.992971 | 1.993282 | 28 |
| 48 | 55 | 8 | 48 | 1.801702 | 1.801712 | 25 |
| 49 | 108 | 9 | 14 | 2.401557 | 2.403650 | 30 |
| 50 | 73 | 9 | 19 | 2.101343 | 2.101498 | 26 |
| 51 | 94 | 9 | 23 | 2.038935 | 2.039151 | 27 |
| 52 | 67 | 9 | 30 | 1.974081 | 1.974409 | 25 |
| 53 | 92 | 9 | 36 | 1.961228 | 1.961527 | 26 |
| 54 | 69 | 9 | 49 | 1.797911 | 1.797924 | 24 |
| 55 | 74 | 10 | 16 | 2.482538 | 2.484335 | 29 |
| 56 | 72 | 10 | 17 | 1.961659 | 1.961856 | 26 |
| 57 | 172 | 10 | 24 | 2.018908 | 2.019184 | 28 |
| 58 | 76 | 10 | 32 | 2.063389 | 2.063543 | 25 |
| 59 | 97 | 10 | 35 | 1.992215 | 1.992514 | 28 |
| 60 | 70 | 10 | 50 | 1.797523 | 1.797526 | 23 |
| 61 | 156 | 11 | 13 | 2.441400 | 2.443089 | 29 |
| 62 | 182 | 11 | 20 | 1.892749 | 1.893085 | 26 |
| 63 | 178 | 11 | 22 | 1.904175 | 1.904517 | 27 |
| 64 | 167 | 11 | 29 | 1.960994 | 1.961547 | 27 |
| 65 | 180 | 11 | 33 | 1.964369 | 1.964932 | 27 |
| 66 | 181 | 11 | 51 | 1.755645 | 1.755654 | 23 |
| 67 | 134 | 12 | 15 | 2.439761 | 2.441702 | 27 |
| 68 | 166 | 12 | 18 | 2.027439 | 2.027635 | 26 |
| 69 | 157 | 12 | 21 | 1.964961 | 1.965155 | 26 |
| 70 | 168 | 12 | 31 | 1.991275 | 1.991578 | 26 |
| 71 | 162 | 12 | 34 | 2.067247 | 2.067523 | 25 |
| 72 | 184 | 12 | 52 | 1.799146 | 1.799149 | 23 |
| 73 | 176 | 13 | 53 | 1.707652 | 1.707655 | 24 |
| 74 | 104 | 14 | 37 | 2.621164 | 2.622722 | 31 |
| 75 | 130 | 14 | 53 | 1.697364 | 1.697367 | 22 |
| 76 | 164 | 15 | 31 | 2.617781 | 2.622401 | 29 |
| 77 | 148 | 15 | 53 | 1.702171 | 1.702179 | 21 |
| 78 | 173 | 16 | 35 | 2.652553 | 2.655088 | 29 |
| 79 | 116 | 16 | 53 | 1.720050 | 1.720104 | 24 |
| 80 | 93 | 25 | 27 | 3.262922 | 3.269892 | 35 |
| 81 | 185 | 47 | 54 | 0.977953 | 0.978133 | 19 |
Timing
| Factor | |
|---|---|
| Cpu | 294386.55 |
| System | 637.84 |
| Elapsed | 296758.38 |
Report data
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